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PUBCHEM-ZINC05996281

MMsINC code: MMs03480251

Type: Ionized
Formula: C₁₀H₁₄N+

SMILES:

[NH2+](C\C=C\c1ccccc1)C

InChI:

InChI=1/C10H13N/c1-11-9-5-8-10-6-3-2-4-7-10/h2-8,11H,9H2,1H3/p+1/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0552 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 148.229 g/mol	logS: -1.60681	SlogP: 0.893	Reactive groups: 0

Topological Properties
Globularity: 0.0325567	Sterimol/B1: 2.16715	Sterimol/B2: 3.37928	Sterimol/B3: 3.84826
Sterimol/B4: 3.90118	Sterimol/L: 13.3416

Surface and Volume Properties
Accessible surface: 394.914	Positive charged surface: 288.49	Negative charged surface: 106.423	Volume: 175.25
Hydrophobic surface: 319.946	Hydrophilic surface: 74.968

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03480250
PUBCHEM-ZINC05996281